============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 8.524 -6.374 -1.810 -99.200 -91.000 PHE 10 1.000 7.821 2.464 0.155 -99.200 -91.000 PHE 14 1.000 3.787 7.153 12.648 -99.200 -91.000 TYR 16 0.840 -5.190 6.756 5.632 -99.200 -91.000 PHE 26 1.000 -1.825 2.725 5.635 -99.200 -91.000 HIS 39 0.900 -1.737 12.816 -6.652 -99.200 -91.000 TRP 42 1.040 -2.943 11.502 -1.425 -99.200 -91.000 TRP6 42 1.020 -4.098 10.627 0.438 -99.200 -91.000 TRP 43 1.040 3.860 7.207 -3.463 -99.200 -91.000 TRP6 43 1.020 5.662 6.707 -2.024 -99.200 -91.000 HIS 47 0.900 -4.221 -4.336 3.007 -99.200 -91.000 TYR 62 0.840 -5.150 6.648 -6.188 -99.200 -91.000 TYR 67 0.840 -0.952 8.785 7.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8jA15 GLY 1 HA2 0.02 0.04 0.24 -0.51 4.01 3.81 2d8jA15 GLY 1 HA3 0.01 -0.03 0.21 -0.51 4.01 3.69 2d8jA15 SER 2 H 0.03 0.20 0.09 -0.55 8.46 8.23 2d8jA15 SER 2 HA 0.02 0.08 0.79 -0.75 4.49 4.63 2d8jA15 SER 2 HB2 0.04 0.03 0.17 -0.04 3.95 4.14 2d8jA15 SER 2 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89 2d8jA15 SER 3 H 0.01 0.22 0.13 -0.55 8.46 8.28 2d8jA15 SER 3 HA 0.01 0.00 0.30 -0.75 4.49 4.04 2d8jA15 SER 3 HB2 0.01 0.05 -0.28 -0.04 3.95 3.68 2d8jA15 SER 3 HB3 0.00 -0.02 0.18 -0.04 3.93 4.06 2d8jA15 GLY 4 H 0.01 0.09 -0.44 -0.55 8.43 7.55 2d8jA15 GLY 4 HA2 0.01 0.09 0.20 -0.51 4.01 3.80 2d8jA15 GLY 4 HA3 0.01 0.06 0.67 -0.51 4.01 4.24 2d8jA15 SER 5 H 0.01 0.14 0.05 -0.55 8.46 8.10 2d8jA15 SER 5 HA 0.04 0.20 0.92 -0.75 4.49 4.90 2d8jA15 SER 5 HB2 0.03 0.00 -0.11 -0.04 3.95 3.83 2d8jA15 SER 5 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 2d8jA15 SER 6 H 0.02 0.31 0.02 -0.55 8.46 8.26 2d8jA15 SER 6 HA -0.05 0.10 0.91 -0.75 4.49 4.69 2d8jA15 SER 6 HB2 -0.02 0.03 -0.10 -0.04 3.95 3.82 2d8jA15 SER 6 HB3 -0.00 0.08 0.01 -0.04 3.93 3.97 2d8jA15 GLY 7 H -0.12 0.08 0.02 -0.55 8.43 7.87 2d8jA15 GLY 7 HA2 -0.11 -0.00 0.39 -0.51 4.01 3.77 2d8jA15 GLY 7 HA3 -0.10 0.24 0.87 -0.51 4.01 4.50 2d8jA15 GLN 8 H -0.14 0.24 0.17 -0.55 8.47 8.19 2d8jA15 GLN 8 HA -0.30 0.10 0.63 -0.75 4.36 4.03 2d8jA15 GLN 8 HB2 -0.05 0.08 0.17 -0.04 2.15 2.31 2d8jA15 GLN 8 HB3 0.25 0.02 -0.04 -0.04 2.02 2.21 2d8jA15 GLN 8 HG2 -0.05 0.04 0.03 -0.04 2.40 2.38 2d8jA15 GLN 8 HG3 -0.11 -0.05 -0.00 -0.04 2.39 2.19 2d8jA15 GLN 8 HE21 -0.11 -0.01 0.00 -0.04 6.97 6.81 2d8jA15 GLN 8 HE22 -0.15 -0.02 -0.03 -0.04 7.69 7.45 2d8jA15 TYR 9 H -0.23 0.19 0.23 -0.55 8.29 7.93 2d8jA15 TYR 9 HA 0.12 0.14 0.98 -0.75 4.56 5.05 2d8jA15 TYR 9 HB2 -0.02 0.06 0.08 -0.04 3.06 3.13 2d8jA15 TYR 9 HB3 0.02 0.00 0.04 -0.04 2.98 3.00 2d8jA15 TYR 9 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.00 2d8jA15 TYR 9 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 2d8jA15 PHE 10 H 0.31 0.67 0.44 -0.55 8.34 9.20 2d8jA15 PHE 10 HA 0.06 0.16 1.10 -0.75 4.62 5.19 2d8jA15 PHE 10 HB2 0.06 -0.01 -0.02 -0.04 3.15 3.14 2d8jA15 PHE 10 HB3 0.04 -0.08 0.03 -0.04 3.06 3.01 2d8jA15 PHE 10 HD2 0.09 -0.09 -0.53 -0.04 7.28 6.72 2d8jA15 PHE 10 HE2 0.13 -0.02 -0.15 -0.04 7.38 7.29 2d8jA15 PHE 10 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 2d8jA15 VAL 11 H 0.09 0.66 0.40 -0.55 8.24 8.84 2d8jA15 VAL 11 HA 0.03 0.36 1.12 -0.75 4.13 4.88 2d8jA15 VAL 11 HB 0.00 0.00 -0.05 -0.04 2.12 2.03 2d8jA15 VAL 11 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 2d8jA15 VAL 11 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.81 2d8jA15 ALA 12 H 0.02 0.32 0.23 -0.55 8.40 8.43 2d8jA15 ALA 12 HA 0.04 0.13 0.59 -0.75 4.34 4.35 2d8jA15 ALA 12 HB3 0.18 -0.03 0.08 -0.04 1.41 1.59 2d8jA15 LEU 13 H 0.01 0.55 0.49 -0.55 8.37 8.87 2d8jA15 LEU 13 HA -0.29 0.00 0.41 -0.75 4.35 3.72 2d8jA15 LEU 13 HB2 -0.46 0.14 0.14 -0.04 1.64 1.42 2d8jA15 LEU 13 HB3 -0.93 -0.08 0.05 -0.04 1.64 0.64 2d8jA15 LEU 13 HG -0.06 0.02 -0.01 -0.04 1.64 1.55 2d8jA15 LEU 13 HD13 0.05 0.03 -0.21 -0.04 0.93 0.76 2d8jA15 LEU 13 HD23 -0.13 -0.03 -0.07 -0.04 0.89 0.62 2d8jA15 PHE 14 H 0.14 0.34 0.01 -0.55 8.34 8.27 2d8jA15 PHE 14 HA 0.07 0.12 0.83 -0.75 4.62 4.89 2d8jA15 PHE 14 HB2 -0.06 0.03 -0.02 -0.04 3.15 3.06 2d8jA15 PHE 14 HB3 -0.00 -0.03 0.09 -0.04 3.06 3.08 2d8jA15 PHE 14 HD2 -0.09 0.02 0.03 -0.04 7.28 7.20 2d8jA15 PHE 14 HE2 -0.06 0.03 -0.01 -0.04 7.38 7.30 2d8jA15 PHE 14 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 2d8jA15 ASP 15 H 0.22 0.10 0.12 -0.55 8.40 8.29 2d8jA15 ASP 15 HA 0.16 -0.00 0.23 -0.75 4.63 4.26 2d8jA15 ASP 15 HB2 0.05 0.10 0.08 -0.04 2.71 2.90 2d8jA15 ASP 15 HB3 0.10 -0.17 0.20 -0.04 2.70 2.78 2d8jA15 TYR 16 H -0.17 0.64 0.30 -0.55 8.29 8.50 2d8jA15 TYR 16 HA -0.07 0.09 0.69 -0.75 4.56 4.52 2d8jA15 TYR 16 HB2 -0.13 0.11 -0.11 -0.04 3.06 2.88 2d8jA15 TYR 16 HB3 -1.48 -0.01 -0.03 -0.04 2.98 1.42 2d8jA15 TYR 16 HD2 -0.60 -0.04 -0.07 -0.04 7.15 6.40 2d8jA15 TYR 16 HE2 -0.03 0.12 -0.05 -0.04 6.85 6.85 2d8jA15 GLN 17 H -0.79 0.20 0.10 -0.55 8.47 7.43 2d8jA15 GLN 17 HA -0.32 0.13 0.99 -0.75 4.36 4.40 2d8jA15 GLN 17 HB2 -0.18 0.01 -0.07 -0.04 2.15 1.87 2d8jA15 GLN 17 HB3 -0.27 -0.02 0.08 -0.04 2.02 1.77 2d8jA15 GLN 17 HG2 -0.17 0.08 -0.45 -0.04 2.40 1.82 2d8jA15 GLN 17 HG3 -0.12 0.00 -0.07 -0.04 2.39 2.16 2d8jA15 GLN 17 HE21 -0.06 0.01 -0.06 -0.04 6.97 6.82 2d8jA15 GLN 17 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.54 2d8jA15 ALA 18 H -0.17 0.11 -0.03 -0.55 8.40 7.76 2d8jA15 ALA 18 HA 0.08 -0.02 0.28 -0.75 4.34 3.93 2d8jA15 ALA 18 HB3 0.13 -0.01 -0.44 -0.04 1.41 1.04 2d8jA15 ARG 19 H -0.02 0.12 0.25 -0.55 8.46 8.27 2d8jA15 ARG 19 HA -0.06 0.08 0.37 -0.75 4.34 3.97 2d8jA15 ARG 19 HB2 0.02 -0.07 0.14 -0.04 1.90 1.95 2d8jA15 ARG 19 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 2d8jA15 ARG 19 HG2 -0.09 0.16 0.12 -0.04 1.67 1.82 2d8jA15 ARG 19 HG3 0.03 -0.03 0.07 -0.04 1.67 1.69 2d8jA15 ARG 19 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.17 2d8jA15 ARG 19 HD3 -0.05 0.02 0.03 -0.04 3.22 3.18 2d8jA15 THR 20 H 0.01 0.03 -0.16 -0.55 8.28 7.61 2d8jA15 THR 20 HA -0.02 0.25 0.91 -0.75 4.39 4.77 2d8jA15 THR 20 HB -0.04 -0.05 0.09 -0.04 4.32 4.29 2d8jA15 THR 20 HG23 -0.06 0.02 -0.18 -0.04 1.22 0.95 2d8jA15 ALA 21 H -0.01 0.14 0.14 -0.55 8.40 8.13 2d8jA15 ALA 21 HA 0.02 0.17 0.39 -0.75 4.34 4.16 2d8jA15 ALA 21 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2d8jA15 GLU 22 H 0.00 0.00 -0.10 -0.55 8.60 7.95 2d8jA15 GLU 22 HA 0.02 0.06 0.35 -0.75 4.29 3.96 2d8jA15 GLU 22 HB2 -0.01 -0.07 0.03 -0.04 2.09 2.01 2d8jA15 GLU 22 HB3 0.14 0.01 -0.03 -0.04 1.99 2.07 2d8jA15 GLU 22 HG2 0.01 0.01 0.02 -0.04 2.34 2.35 2d8jA15 GLU 22 HG3 0.05 0.04 0.06 -0.04 2.34 2.44 2d8jA15 ASP 23 H 0.03 0.04 -0.68 -0.55 8.40 7.25 2d8jA15 ASP 23 HA 0.17 -0.09 0.81 -0.75 4.63 4.76 2d8jA15 ASP 23 HB2 0.09 -0.07 0.05 -0.04 2.71 2.73 2d8jA15 ASP 23 HB3 0.29 0.14 0.11 -0.04 2.70 3.20 2d8jA15 LEU 24 H 0.25 0.68 0.15 -0.55 8.37 8.90 2d8jA15 LEU 24 HA 0.17 0.22 0.83 -0.75 4.35 4.81 2d8jA15 LEU 24 HB2 0.11 -0.09 -0.26 -0.04 1.64 1.36 2d8jA15 LEU 24 HB3 0.19 0.01 -0.24 -0.04 1.64 1.56 2d8jA15 LEU 24 HG 0.29 0.09 -0.07 -0.04 1.64 1.91 2d8jA15 LEU 24 HD13 0.19 0.06 -0.51 -0.04 0.93 0.63 2d8jA15 LEU 24 HD23 -0.03 0.03 -0.19 -0.04 0.89 0.65 2d8jA15 SER 25 H 0.24 0.20 0.11 -0.55 8.46 8.47 2d8jA15 SER 25 HA 0.21 0.16 0.88 -0.75 4.49 4.99 2d8jA15 SER 25 HB2 -0.03 0.11 0.26 -0.04 3.95 4.24 2d8jA15 SER 25 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 2d8jA15 PHE 26 H -0.22 0.58 0.33 -0.55 8.34 8.47 2d8jA15 PHE 26 HA 0.23 0.11 0.57 -0.75 4.62 4.77 2d8jA15 PHE 26 HB2 0.12 -0.05 0.09 -0.04 3.15 3.27 2d8jA15 PHE 26 HB3 0.07 0.12 -0.17 -0.04 3.06 3.04 2d8jA15 PHE 26 HD2 0.13 0.08 -0.42 -0.04 7.28 7.03 2d8jA15 PHE 26 HE2 0.01 0.09 -0.11 -0.04 7.38 7.32 2d8jA15 PHE 26 HZ -0.23 -0.01 -0.09 -0.04 7.32 6.96 2d8jA15 ARG 27 H 0.34 0.13 0.13 -0.55 8.46 8.51 2d8jA15 ARG 27 HA 0.12 0.12 0.95 -0.75 4.34 4.79 2d8jA15 ARG 27 HB2 0.14 0.02 -0.06 -0.04 1.90 1.96 2d8jA15 ARG 27 HB3 0.10 0.02 0.04 -0.04 1.80 1.92 2d8jA15 ARG 27 HG2 0.07 0.06 -0.14 -0.04 1.67 1.62 2d8jA15 ARG 27 HG3 0.10 -0.01 -0.13 -0.04 1.67 1.59 2d8jA15 ARG 27 HD2 0.06 0.04 -0.04 -0.04 3.22 3.24 2d8jA15 ARG 27 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.21 2d8jA15 ALA 28 H 0.12 0.11 0.06 -0.55 8.40 8.14 2d8jA15 ALA 28 HA 0.15 0.16 0.12 -0.75 4.34 4.01 2d8jA15 ALA 28 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 2d8jA15 GLY 29 H 0.09 0.39 0.36 -0.55 8.43 8.73 2d8jA15 GLY 29 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 2d8jA15 GLY 29 HA3 0.03 0.16 0.87 -0.51 4.01 4.56 2d8jA15 ASP 30 H 0.10 0.09 0.23 -0.55 8.40 8.27 2d8jA15 ASP 30 HA 0.08 0.21 0.79 -0.75 4.63 4.96 2d8jA15 ASP 30 HB2 0.18 0.01 0.12 -0.04 2.71 2.98 2d8jA15 ASP 30 HB3 0.20 -0.00 0.06 -0.04 2.70 2.91 2d8jA15 LYS 31 H 0.07 0.13 0.19 -0.55 8.42 8.26 2d8jA15 LYS 31 HA 0.02 0.29 1.03 -0.75 4.32 4.91 2d8jA15 LYS 31 HB2 0.02 -0.12 0.24 -0.04 1.87 1.96 2d8jA15 LYS 31 HB3 -0.01 0.07 0.05 -0.04 1.79 1.86 2d8jA15 LYS 31 HG2 0.02 -0.05 -0.13 -0.04 1.46 1.26 2d8jA15 LYS 31 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 2d8jA15 LYS 31 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.58 2d8jA15 LYS 31 HD3 -0.00 0.08 -0.08 -0.04 1.68 1.63 2d8jA15 LYS 31 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2d8jA15 LYS 31 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2d8jA15 LEU 32 H 0.03 0.60 0.30 -0.55 8.37 8.75 2d8jA15 LEU 32 HA -0.03 0.25 1.03 -0.75 4.35 4.84 2d8jA15 LEU 32 HB2 -0.10 -0.02 -0.08 -0.04 1.64 1.40 2d8jA15 LEU 32 HB3 -0.13 0.02 -0.15 -0.04 1.64 1.34 2d8jA15 LEU 32 HG -0.13 -0.14 -0.53 -0.04 1.64 0.79 2d8jA15 LEU 32 HD13 -0.52 -0.01 -0.22 -0.04 0.93 0.15 2d8jA15 LEU 32 HD23 -0.45 0.04 -0.18 -0.04 0.89 0.25 2d8jA15 GLN 33 H 0.04 0.51 0.26 -0.55 8.47 8.73 2d8jA15 GLN 33 HA 0.22 0.21 1.03 -0.75 4.36 5.06 2d8jA15 GLN 33 HB2 0.26 0.01 -0.03 -0.04 2.15 2.35 2d8jA15 GLN 33 HB3 0.10 -0.03 0.14 -0.04 2.02 2.19 2d8jA15 GLN 33 HG2 0.05 -0.01 -0.52 -0.04 2.40 1.87 2d8jA15 GLN 33 HG3 0.11 0.06 -0.23 -0.04 2.39 2.30 2d8jA15 GLN 33 HE21 0.11 0.01 -0.01 -0.04 6.97 7.04 2d8jA15 GLN 33 HE22 0.22 0.06 -0.04 -0.04 7.69 7.89 2d8jA15 VAL 34 H 0.11 0.53 0.21 -0.55 8.24 8.54 2d8jA15 VAL 34 HA -0.03 -0.02 0.38 -0.75 4.13 3.70 2d8jA15 VAL 34 HB -0.17 -0.00 0.03 -0.04 2.12 1.94 2d8jA15 VAL 34 HG13 -0.43 -0.02 -0.31 -0.04 0.97 0.16 2d8jA15 VAL 34 HG23 -0.43 0.01 -0.17 -0.04 0.95 0.32 2d8jA15 LEU 35 H -0.03 0.55 0.35 -0.55 8.37 8.69 2d8jA15 LEU 35 HA -0.05 0.12 0.82 -0.75 4.35 4.48 2d8jA15 LEU 35 HB2 -0.02 0.02 0.24 -0.04 1.64 1.84 2d8jA15 LEU 35 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 2d8jA15 LEU 35 HG -0.00 0.11 0.11 -0.04 1.64 1.81 2d8jA15 LEU 35 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.71 2d8jA15 LEU 35 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2d8jA15 ASP 36 H -0.01 0.37 0.31 -0.55 8.40 8.52 2d8jA15 ASP 36 HA -0.05 0.20 0.94 -0.75 4.63 4.97 2d8jA15 ASP 36 HB2 0.03 0.08 0.10 -0.04 2.71 2.89 2d8jA15 ASP 36 HB3 0.12 -0.09 0.18 -0.04 2.70 2.87 2d8jA15 THR 37 H -0.12 0.22 0.08 -0.55 8.28 7.91 2d8jA15 THR 37 HA -0.56 0.20 0.73 -0.75 4.39 4.01 2d8jA15 THR 37 HB -0.71 0.02 0.10 -0.04 4.32 3.69 2d8jA15 THR 37 HG23 -0.96 0.05 -0.30 -0.04 1.22 -0.03 2d8jA15 SER 38 H 0.06 0.02 -0.12 -0.55 8.46 7.87 2d8jA15 SER 38 HA 0.04 0.15 0.52 -0.75 4.49 4.44 2d8jA15 SER 38 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 2d8jA15 SER 38 HB3 0.11 -0.07 0.16 -0.04 3.93 4.09 2d8jA15 HIS 39 H 0.25 0.05 0.01 -0.55 8.41 8.17 2d8jA15 HIS 39 HA 0.10 0.01 0.35 -0.75 4.63 4.33 2d8jA15 HIS 39 HB2 0.06 -0.04 0.11 -0.04 3.26 3.36 2d8jA15 HIS 39 HB3 0.17 0.20 0.15 -0.04 3.20 3.68 2d8jA15 HIS 39 HD2 0.24 -0.19 -0.50 -0.04 6.97 6.48 2d8jA15 HIS 39 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.65 2d8jA15 GLU 40 H 0.01 0.12 0.27 -0.55 8.60 8.45 2d8jA15 GLU 40 HA 0.28 0.04 0.30 -0.75 4.29 4.15 2d8jA15 GLU 40 HB2 0.05 0.07 0.19 -0.04 2.09 2.36 2d8jA15 GLU 40 HB3 0.01 -0.04 0.18 -0.04 1.99 2.09 2d8jA15 GLU 40 HG2 0.05 -0.01 0.02 -0.04 2.34 2.35 2d8jA15 GLU 40 HG3 0.05 -0.02 -0.14 -0.04 2.34 2.19 2d8jA15 GLY 41 H 0.09 0.17 0.06 -0.55 8.43 8.21 2d8jA15 GLY 41 HA2 -0.36 -0.08 0.41 -0.51 4.01 3.47 2d8jA15 GLY 41 HA3 -0.12 0.21 0.91 -0.51 4.01 4.50 2d8jA15 TRP 42 H 0.37 0.26 -0.23 -0.55 7.97 7.82 2d8jA15 TRP 42 HA -0.19 0.18 0.68 -0.75 4.62 4.53 2d8jA15 TRP 42 HB2 -0.40 -0.00 0.06 -0.04 3.23 2.84 2d8jA15 TRP 42 HB3 -0.13 -0.03 -0.12 -0.04 3.23 2.90 2d8jA15 TRP 42 HD1 -0.08 0.06 -0.06 -0.04 7.22 7.10 2d8jA15 TRP 42 HE1 -0.04 0.03 -0.05 -0.04 10.20 10.09 2d8jA15 TRP 42 HE3 -0.08 -0.01 -0.44 -0.04 7.59 7.02 2d8jA15 TRP 42 HZ2 -0.04 0.01 -0.04 -0.04 7.44 7.34 2d8jA15 TRP 42 HZ3 -0.12 0.06 -0.05 -0.04 7.13 6.98 2d8jA15 TRP 42 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.12 2d8jA15 TRP 43 H 0.02 0.71 0.35 -0.55 7.97 8.50 2d8jA15 TRP 43 HA 0.11 0.17 0.86 -0.75 4.62 5.01 2d8jA15 TRP 43 HB2 -0.13 0.00 0.03 -0.04 3.23 3.09 2d8jA15 TRP 43 HB3 -0.09 0.07 0.02 -0.04 3.23 3.18 2d8jA15 TRP 43 HD1 0.05 0.17 -0.55 -0.04 7.22 6.86 2d8jA15 TRP 43 HE1 -0.01 -0.03 -0.20 -0.04 10.20 9.92 2d8jA15 TRP 43 HE3 -0.60 -0.00 -0.12 -0.04 7.59 6.82 2d8jA15 TRP 43 HZ2 -0.03 -0.00 -0.04 -0.04 7.44 7.33 2d8jA15 TRP 43 HZ3 -0.95 0.01 -0.12 -0.04 7.13 6.03 2d8jA15 TRP 43 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 2d8jA15 LEU 44 H 0.24 0.39 0.27 -0.55 8.37 8.72 2d8jA15 LEU 44 HA 0.06 0.41 0.82 -0.75 4.35 4.88 2d8jA15 LEU 44 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 2d8jA15 LEU 44 HB3 0.04 -0.19 0.31 -0.04 1.64 1.76 2d8jA15 LEU 44 HG -0.05 0.01 -0.21 -0.04 1.64 1.34 2d8jA15 LEU 44 HD13 -0.30 0.06 -0.23 -0.04 0.93 0.42 2d8jA15 LEU 44 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2d8jA15 ALA 45 H 0.04 0.50 0.30 -0.55 8.40 8.69 2d8jA15 ALA 45 HA 0.00 0.26 1.12 -0.75 4.34 4.96 2d8jA15 ALA 45 HB3 -0.02 -0.03 -0.27 -0.04 1.41 1.05 2d8jA15 ARG 46 H 0.00 0.44 0.31 -0.55 8.46 8.66 2d8jA15 ARG 46 HA 0.01 0.24 1.13 -0.75 4.34 4.96 2d8jA15 ARG 46 HB2 0.04 0.01 -0.02 -0.04 1.90 1.89 2d8jA15 ARG 46 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.65 2d8jA15 ARG 46 HG2 0.04 -0.04 0.05 -0.04 1.67 1.68 2d8jA15 ARG 46 HG3 0.05 0.14 -0.41 -0.04 1.67 1.40 2d8jA15 ARG 46 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 2d8jA15 ARG 46 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.14 2d8jA15 HIS 47 H 0.14 0.54 0.26 -0.55 8.41 8.80 2d8jA15 HIS 47 HA 0.05 0.03 0.66 -0.75 4.63 4.61 2d8jA15 HIS 47 HB2 0.04 0.03 0.27 -0.04 3.26 3.56 2d8jA15 HIS 47 HB3 0.04 0.01 -0.03 -0.04 3.20 3.17 2d8jA15 HIS 47 HD2 0.07 0.08 0.10 -0.04 6.97 7.18 2d8jA15 HIS 47 HE1 0.15 -0.14 0.09 -0.04 7.75 7.80 2d8jA15 LEU 48 H 0.09 0.37 0.38 -0.55 8.37 8.66 2d8jA15 LEU 48 HA 0.05 0.16 0.66 -0.75 4.35 4.47 2d8jA15 LEU 48 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 2d8jA15 LEU 48 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.62 2d8jA15 LEU 48 HG 0.04 0.01 -0.05 -0.04 1.64 1.60 2d8jA15 LEU 48 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2d8jA15 LEU 48 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 2d8jA15 GLU 49 H 0.11 0.06 0.12 -0.55 8.60 8.34 2d8jA15 GLU 49 HA 0.03 0.07 0.42 -0.75 4.29 4.05 2d8jA15 GLU 49 HB2 0.10 -0.03 0.23 -0.04 2.09 2.34 2d8jA15 GLU 49 HB3 0.04 0.02 0.11 -0.04 1.99 2.11 2d8jA15 GLU 49 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2d8jA15 GLU 49 HG3 0.04 -0.02 0.10 -0.04 2.34 2.42 2d8jA15 LYS 50 H 0.02 0.43 0.39 -0.55 8.42 8.71 2d8jA15 LYS 50 HA 0.01 0.10 0.91 -0.75 4.32 4.59 2d8jA15 LYS 50 HB2 0.04 0.06 -0.21 -0.04 1.87 1.71 2d8jA15 LYS 50 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 2d8jA15 LYS 50 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2d8jA15 LYS 50 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.37 2d8jA15 LYS 50 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.49 2d8jA15 LYS 50 HD3 0.01 0.02 -0.57 -0.04 1.68 1.10 2d8jA15 LYS 50 HE2 0.01 0.20 -0.01 -0.04 2.99 3.15 2d8jA15 LYS 50 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 2d8jA15 LYS 51 H 0.00 0.17 0.07 -0.55 8.42 8.11 2d8jA15 LYS 51 HA 0.00 0.22 0.90 -0.75 4.32 4.69 2d8jA15 LYS 51 HB2 0.00 -0.01 -0.12 -0.04 1.87 1.70 2d8jA15 LYS 51 HB3 0.00 0.07 -0.07 -0.04 1.79 1.74 2d8jA15 LYS 51 HG2 0.00 -0.00 0.09 -0.04 1.46 1.51 2d8jA15 LYS 51 HG3 0.00 0.04 0.13 -0.04 1.46 1.59 2d8jA15 LYS 51 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2d8jA15 LYS 51 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2d8jA15 LYS 51 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2d8jA15 LYS 51 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2d8jA15 GLY 52 H 0.00 0.10 0.11 -0.55 8.43 8.10 2d8jA15 GLY 52 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2d8jA15 GLY 52 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 2d8jA15 THR 53 H 0.00 0.26 0.30 -0.55 8.28 8.29 2d8jA15 THR 53 HA -0.00 0.04 0.60 -0.75 4.39 4.27 2d8jA15 THR 53 HB -0.00 0.09 -0.09 -0.04 4.32 4.28 2d8jA15 THR 53 HG23 -0.00 -0.04 -0.22 -0.04 1.22 0.91 2d8jA15 GLY 54 H -0.00 0.11 0.12 -0.55 8.43 8.10 2d8jA15 GLY 54 HA2 0.00 0.11 0.58 -0.51 4.01 4.19 2d8jA15 GLY 54 HA3 0.00 -0.03 0.41 -0.51 4.01 3.88 2d8jA15 LEU 55 H -0.00 0.11 0.18 -0.55 8.37 8.11 2d8jA15 LEU 55 HA 0.00 0.24 0.87 -0.75 4.35 4.71 2d8jA15 LEU 55 HB2 0.00 -0.06 0.05 -0.04 1.64 1.59 2d8jA15 LEU 55 HB3 0.00 0.07 0.05 -0.04 1.64 1.72 2d8jA15 LEU 55 HG 0.00 0.10 -0.19 -0.04 1.64 1.51 2d8jA15 LEU 55 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2d8jA15 LEU 55 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2d8jA15 GLY 56 H 0.00 0.17 0.06 -0.55 8.43 8.12 2d8jA15 GLY 56 HA2 -0.00 0.10 0.53 -0.51 4.01 4.13 2d8jA15 GLY 56 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 2d8jA15 GLN 57 H -0.01 0.19 0.13 -0.55 8.47 8.24 2d8jA15 GLN 57 HA 0.01 0.19 0.94 -0.75 4.36 4.74 2d8jA15 GLN 57 HB2 -0.00 0.04 0.07 -0.04 2.15 2.22 2d8jA15 GLN 57 HB3 0.01 -0.04 0.16 -0.04 2.02 2.11 2d8jA15 GLN 57 HG2 0.00 0.01 0.00 -0.04 2.40 2.37 2d8jA15 GLN 57 HG3 0.00 0.07 -0.05 -0.04 2.39 2.36 2d8jA15 GLN 57 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2d8jA15 GLN 57 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2d8jA15 GLN 58 H 0.02 0.09 0.15 -0.55 8.47 8.17 2d8jA15 GLN 58 HA 0.03 -0.03 0.38 -0.75 4.36 3.98 2d8jA15 GLN 58 HB2 0.02 -0.01 0.16 -0.04 2.15 2.29 2d8jA15 GLN 58 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 2d8jA15 GLN 58 HG2 0.06 -0.11 -0.26 -0.04 2.40 2.05 2d8jA15 GLN 58 HG3 0.02 -0.04 0.11 -0.04 2.39 2.44 2d8jA15 GLN 58 HE21 -0.03 0.32 0.21 -0.04 6.97 7.43 2d8jA15 GLN 58 HE22 -0.01 0.11 -0.05 -0.04 7.69 7.70 2d8jA15 LEU 59 H 0.05 0.01 0.26 -0.55 8.37 8.15 2d8jA15 LEU 59 HA 0.16 0.24 1.00 -0.75 4.35 4.99 2d8jA15 LEU 59 HB2 0.11 -0.02 0.14 -0.04 1.64 1.82 2d8jA15 LEU 59 HB3 0.05 0.10 0.06 -0.04 1.64 1.81 2d8jA15 LEU 59 HG 0.04 -0.04 0.08 -0.04 1.64 1.68 2d8jA15 LEU 59 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2d8jA15 LEU 59 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 2d8jA15 GLN 60 H 0.05 -0.00 0.22 -0.55 8.47 8.19 2d8jA15 GLN 60 HA 0.03 0.32 1.14 -0.75 4.36 5.10 2d8jA15 GLN 60 HB2 -0.01 0.10 -0.16 -0.04 2.15 2.04 2d8jA15 GLN 60 HB3 0.02 -0.07 -0.08 -0.04 2.02 1.86 2d8jA15 GLN 60 HG2 -0.00 -0.11 0.12 -0.04 2.40 2.37 2d8jA15 GLN 60 HG3 -0.04 0.04 -0.19 -0.04 2.39 2.15 2d8jA15 GLN 60 HE21 -0.05 -0.00 -0.12 -0.04 6.97 6.76 2d8jA15 GLN 60 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 2d8jA15 GLY 61 H -0.00 0.57 0.28 -0.55 8.43 8.73 2d8jA15 GLY 61 HA2 -0.18 0.09 0.49 -0.51 4.01 3.89 2d8jA15 GLY 61 HA3 -0.01 0.12 0.18 -0.51 4.01 3.79 2d8jA15 TYR 62 H -0.01 0.48 0.33 -0.55 8.29 8.55 2d8jA15 TYR 62 HA 0.14 0.22 0.56 -0.75 4.56 4.73 2d8jA15 TYR 62 HB2 -0.04 -0.04 0.03 -0.04 3.06 2.97 2d8jA15 TYR 62 HB3 0.12 -0.02 -0.11 -0.04 2.98 2.93 2d8jA15 TYR 62 HD2 0.00 0.02 -0.26 -0.04 7.15 6.87 2d8jA15 TYR 62 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 2d8jA15 ILE 63 H 0.31 0.71 0.37 -0.55 8.25 9.08 2d8jA15 ILE 63 HA 0.21 0.17 0.85 -0.75 4.18 4.66 2d8jA15 ILE 63 HB 0.04 0.05 -0.03 -0.04 1.89 1.90 2d8jA15 ILE 63 HG12 0.05 0.09 0.04 -0.04 1.49 1.63 2d8jA15 ILE 63 HG13 -0.07 -0.09 -0.14 -0.04 1.21 0.87 2d8jA15 ILE 63 HG23 0.22 0.00 -0.49 -0.04 0.93 0.62 2d8jA15 ILE 63 HD13 -0.26 -0.01 -0.21 -0.04 0.88 0.36 2d8jA15 PRO 64 HA -0.97 0.15 0.50 -0.51 4.44 3.61 2d8jA15 PRO 64 HB2 -0.42 -0.07 -0.04 -0.04 2.28 1.71 2d8jA15 PRO 64 HB3 -1.28 0.05 0.06 -0.04 2.02 0.80 2d8jA15 PRO 64 HG2 -0.85 0.02 0.07 -0.04 2.03 1.23 2d8jA15 PRO 64 HG3 -1.55 0.06 0.04 -0.04 2.03 0.54 2d8jA15 PRO 64 HD2 -0.42 0.16 0.19 -0.04 3.68 3.57 2d8jA15 PRO 64 HD3 -0.49 0.14 0.14 -0.04 3.65 3.39 2d8jA15 SER 65 H -0.82 0.53 0.38 -0.55 8.46 8.00 2d8jA15 SER 65 HA -0.67 0.10 0.49 -0.75 4.49 3.66 2d8jA15 SER 65 HB2 -2.95 0.04 0.12 -0.04 3.95 1.11 2d8jA15 SER 65 HB3 -1.00 -0.05 0.22 -0.04 3.93 3.07 2d8jA15 ASN 66 H -0.35 0.07 0.05 -0.55 8.53 7.76 2d8jA15 ASN 66 HA -0.08 0.11 0.34 -0.75 4.76 4.37 2d8jA15 ASN 66 HB2 -0.07 -0.05 0.01 -0.04 2.88 2.73 2d8jA15 ASN 66 HB3 -0.08 0.05 0.07 -0.04 2.79 2.78 2d8jA15 ASN 66 HD21 -0.15 -0.00 0.03 -0.04 7.03 6.86 2d8jA15 ASN 66 HD22 -0.13 0.02 0.03 -0.04 7.74 7.61 2d8jA15 TYR 67 H 0.07 -0.03 -1.17 -0.55 8.29 6.61 2d8jA15 TYR 67 HA 0.19 0.08 0.61 -0.75 4.56 4.70 2d8jA15 TYR 67 HB2 -0.01 0.21 0.01 -0.04 3.06 3.23 2d8jA15 TYR 67 HB3 0.36 0.00 -0.06 -0.04 2.98 3.24 2d8jA15 TYR 67 HD2 0.02 -0.00 -0.19 -0.04 7.15 6.93 2d8jA15 TYR 67 HE2 0.05 0.03 -0.03 -0.04 6.85 6.85 2d8jA15 VAL 68 H 0.01 0.30 0.04 -0.55 8.24 8.04 2d8jA15 VAL 68 HA 0.07 0.05 1.09 -0.75 4.13 4.59 2d8jA15 VAL 68 HB 0.13 -0.09 -0.06 -0.04 2.12 2.06 2d8jA15 VAL 68 HG13 -0.29 -0.05 -0.28 -0.04 0.97 0.31 2d8jA15 VAL 68 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 2d8jA15 ALA 69 H 0.22 0.28 0.35 -0.55 8.40 8.70 2d8jA15 ALA 69 HA 0.33 0.10 0.52 -0.75 4.34 4.54 2d8jA15 ALA 69 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 2d8jA15 GLU 70 H -0.13 0.15 0.15 -0.55 8.60 8.23 2d8jA15 GLU 70 HA -0.94 0.20 0.77 -0.75 4.29 3.57 2d8jA15 GLU 70 HB2 -0.34 -0.06 0.16 -0.04 2.09 1.81 2d8jA15 GLU 70 HB3 -0.19 -0.02 0.18 -0.04 1.99 1.92 2d8jA15 GLU 70 HG2 -0.29 0.21 0.02 -0.04 2.34 2.24 2d8jA15 GLU 70 HG3 -0.52 -0.02 0.07 -0.04 2.34 1.83 2d8jA15 ASP 71 H -0.22 0.24 0.26 -0.55 8.40 8.13 2d8jA15 ASP 71 HA -0.07 0.10 0.68 -0.75 4.63 4.59 2d8jA15 ASP 71 HB2 -0.04 -0.07 -0.03 -0.04 2.71 2.54 2d8jA15 ASP 71 HB3 -0.02 0.15 -0.08 -0.04 2.70 2.70 2d8jA15 SER 72 H -0.03 0.04 0.11 -0.55 8.46 8.03 2d8jA15 SER 72 HA -0.02 0.08 0.35 -0.75 4.49 4.15 2d8jA15 SER 72 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.95 2d8jA15 SER 72 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 2d8jA15 GLY 73 H 0.00 0.06 0.02 -0.55 8.43 7.97 2d8jA15 GLY 73 HA2 0.01 0.04 0.27 -0.51 4.01 3.81 2d8jA15 GLY 73 HA3 0.07 0.15 0.56 -0.51 4.01 4.29 2d8jA15 PRO 74 HA 0.01 0.06 0.47 -0.51 4.44 4.47 2d8jA15 PRO 74 HB2 0.00 0.07 0.13 -0.04 2.28 2.44 2d8jA15 PRO 74 HB3 0.00 -0.01 0.12 -0.04 2.02 2.10 2d8jA15 PRO 74 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 2d8jA15 PRO 74 HG3 -0.00 0.02 0.08 -0.04 2.03 2.10 2d8jA15 PRO 74 HD2 -0.00 0.14 0.11 -0.04 3.68 3.89 2d8jA15 PRO 74 HD3 -0.00 0.01 0.16 -0.04 3.65 3.77 2d8jA15 SER 75 H 0.04 0.25 0.31 -0.55 8.46 8.52 2d8jA15 SER 75 HA 0.05 0.05 0.34 -0.75 4.49 4.17 2d8jA15 SER 75 HB2 0.03 -0.04 0.09 -0.04 3.95 3.99 2d8jA15 SER 75 HB3 0.04 0.00 -0.04 -0.04 3.93 3.89 2d8jA15 SER 76 H 0.03 0.22 0.14 -0.55 8.46 8.31 2d8jA15 SER 76 HA 0.01 0.13 0.89 -0.75 4.49 4.77 2d8jA15 SER 76 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 2d8jA15 SER 76 HB3 0.01 0.11 -0.08 -0.04 3.93 3.92 2d8jA15 GLY 77 H 0.01 0.15 0.01 -0.55 8.43 8.06 2d8jA15 GLY 77 HA2 0.01 0.07 0.13 -0.51 4.01 3.70 2d8jA15 GLY 77 HA3 0.00 0.04 0.17 -0.51 4.01 3.72